CID 3059894

3-o-demethylistamycin b sesquicarbonate

Structural Information

Molecular Formula

C₁₆H₃₃N₅O₅

SMILES

CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)O)N)N

InChI

InChI=1S/C16H33N5O5/c1-20-7-8-3-4-9(18)16(25-8)26-15-10(19)5-11(22)13(14(15)24)21(2)12(23)6-17/h8-11,13-16,20,22,24H,3-7,17-19H2,1-2H3

InChIKey

LQMKMPQIPDFETG-UHFFFAOYSA-N

Compound name

2-amino-N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-N-methylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 375.24817 Da
Monoisotopic Mass: -3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.255446	191.7
[M+Na]+	398.237388	191.6
[M-H]-	374.240894	194.9
[M+NH4]+	393.281993	199.4
[M+K]+	414.211328	192.1
[M+H-H2O]+	358.245430	182.9
[M+HCOO]-	420.246371	206.3
[M+CH3COO]-	434.262021	233.3
[M+Na-2H]-	396.222836	186.2
[M]+	375.24762142	183.0
[M]-	375.24871858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.